4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one

C15H22O6 — CID 101247675

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(C2OCC(C)(C)CO2)=CC(OC)(OC)C1=O
InChIInChI=1S/C15H22O6/c1-14(2)8-20-13(21-9-14)10-6-11(17-3)12(16)15(7-10,18-4)19-5/h6-7,13H,8-9H2,1-5H3
InChIKeyLCQNLCMRRDYVOJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.41
Rot. Bonds4

About 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one

4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one (PubChem CID 101247675) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one
PubChem CID101247675
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one
SMILESCOC1=CC(C2OCC(C)(C)CO2)=CC(OC)(OC)C1=O
InChIInChI=1S/C15H22O6/c1-14(2)8-20-13(21-9-14)10-6-11(17-3)12(16)15(7-10,18-4)19-5/h6-7,13H,8-9H2,1-5H3
InChIKeyLCQNLCMRRDYVOJ-UHFFFAOYSA-N
XLogP1.41
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one (CID 101247675) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one is COC1=CC(C2OCC(C)(C)CO2)=CC(OC)(OC)C1=O.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one?
The InChIKey is LCQNLCMRRDYVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-14(2)8-20-13(21-9-14)10-6-11(17-3)12(16)15(7-10,18-4)19-5/h6-7,13H,8-9H2,1-5H3.
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one?
4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one has a molecular weight of 298.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,6-trimethoxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 101247675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).